#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/90/2219026.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2219026_Fobs loop_ _publ_author_name 'Meng, Fan-Lei' 'Xu, Liang-Zhong' _publ_section_title ; Bis[4-(chloroacetyl)phenyl] ether ; _journal_coeditor_code HG2419 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1500 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.181 _cell_angle_gamma 90.000 _cell_length_a 12.5973 _cell_length_b 9.2042 _cell_length_c 25.3199 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.7597 _[local]_cod_data_source_file hg2419Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' R80601F1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_F_calc_maximum 165.22 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 2154.62 2096.88 90.58 o 4 0 0 3028.94 2681.26 53.87 o 6 0 0 10512.11 10797.01 201.89 o 8 0 0 1366.84 1311.71 54.07 o 10 0 0 10.29 13.48 6.71 o 12 0 0 3036.36 3230.89 148.70 o 14 0 0 81.34 73.16 26.87 o 16 0 0 378.88 271.53 79.48 o 1 1 0 1562.12 1402.02 28.12 o 2 1 0 1459.39 1583.45 60.58 o 4 1 0 13571.31 12715.59 340.27 o 5 1 0 1527.15 1349.07 52.67 o 6 1 0 470.18 456.77 14.32 o 7 1 0 10896.81 10463.83 381.28 o 8 1 0 313.83 356.93 14.12 o 9 1 0 1934.13 2094.59 47.42 o 10 1 0 22.76 19.45 10.34 o 11 1 0 56.84 61.14 15.17 o 12 1 0 24.96 23.73 8.02 o 13 1 0 459.39 428.39 28.47 o 14 1 0 237.29 212.92 54.58 o 15 1 0 217.76 230.25 27.05 o 16 1 0 197.26 166.37 29.23 o 1 2 0 3256.50 2907.64 58.10 o 2 2 0 6162.89 5939.19 39.94 o 3 2 0 170.05 208.46 5.35 o 4 2 0 13923.18 14119.22 75.14 o 5 2 0 40.29 58.48 7.20 o 6 2 0 6479.10 6938.35 231.28 o 7 2 0 434.27 368.33 14.23 o 8 2 0 131.91 137.56 20.68 o 9 2 0 1538.89 1496.77 86.10 o 10 2 0 69.60 71.19 12.90 o 11 2 0 871.77 862.95 27.77 o 12 2 0 73.92 90.27 21.55 o 13 2 0 781.32 802.84 44.38 o 14 2 0 83.78 103.55 24.49 o 15 2 0 34.22 28.43 10.41 o 1 3 0 912.17 920.02 28.70 o 2 3 0 5731.84 5289.00 157.46 o 3 3 0 3806.06 3419.08 105.39 o 4 3 0 603.55 531.12 19.39 o 5 3 0 2336.85 2277.11 62.89 o 6 3 0 58.82 107.76 4.42 o 7 3 0 2203.97 2162.85 51.02 o 8 3 0 2613.78 2688.68 63.98 o 9 3 0 132.10 145.67 33.84 o 10 3 0 68.56 90.66 14.80 o 11 3 0 24.63 14.24 10.77 o 12 3 0 16.64 13.00 5.91 o 13 3 0 124.78 94.42 22.41 o 14 3 0 784.18 814.26 56.92 o 15 3 0 34.56 16.08 8.39 o 0 4 0 101.63 127.20 7.33 o 1 4 0 7456.48 7074.77 306.50 o 2 4 0 1044.53 1113.97 25.30 o 3 4 0 1066.54 1244.71 17.37 o 4 4 0 11.63 26.55 7.11 o 5 4 0 307.82 349.88 10.61 o 6 4 0 213.23 295.22 11.41 o 7 4 0 625.24 608.15 22.07 o 8 4 0 789.12 746.02 23.99 o 9 4 0 52.46 38.58 8.76 o 10 4 0 2132.25 2315.75 78.64 o 11 4 0 632.72 708.73 45.94 o 12 4 0 8.51 12.78 8.57 o 13 4 0 6.07 5.53 9.09 o 14 4 0 3.71 12.10 8.50 o 15 4 0 9.23 13.41 12.86 o 1 5 0 1167.15 1174.41 39.71 o 2 5 0 782.42 830.36 28.61 o 3 5 0 1458.18 1636.41 46.84 o 4 5 0 605.54 708.05 22.22 o 5 5 0 1497.09 1494.65 51.41 o 6 5 0 2030.76 1988.39 44.27 o 7 5 0 277.34 323.89 9.68 o 8 5 0 781.46 791.67 28.64 o 9 5 0 1295.04 1353.37 42.63 o 10 5 0 941.99 881.68 31.65 o 11 5 0 136.95 120.49 29.50 o 12 5 0 60.17 54.59 12.93 o 13 5 0 149.89 140.13 45.57 o 14 5 0 66.16 59.45 23.87 o 0 6 0 50.23 53.29 2.53 o 1 6 0 80.72 81.51 13.46 o 2 6 0 37.05 35.55 9.66 o 3 6 0 1126.04 1146.09 40.90 o 4 6 0 27.66 30.70 13.19 o 5 6 0 804.52 779.41 21.97 o 6 6 0 443.45 455.57 13.55 o 7 6 0 2586.54 2421.53 53.97 o 8 6 0 298.09 316.49 16.44 o 9 6 0 42.05 61.08 14.93 o 10 6 0 194.63 172.17 35.54 o 11 6 0 23.40 18.35 7.66 o 12 6 0 202.31 224.95 53.38 o 13 6 0 193.45 226.87 36.49 o 1 7 0 192.86 219.97 10.81 o 2 7 0 188.25 180.50 10.23 o 3 7 0 702.35 734.17 18.22 o 4 7 0 2.83 8.97 5.10 o 5 7 0 349.32 303.82 12.72 o 6 7 0 152.48 147.93 21.84 o 7 7 0 750.65 764.85 21.90 o 8 7 0 156.25 184.19 32.15 o 9 7 0 551.64 475.46 43.87 o 10 7 0 700.61 759.54 46.60 o 11 7 0 9.43 17.25 10.60 o 12 7 0 249.88 193.55 43.79 o 13 7 0 186.68 128.60 31.23 o 0 8 0 979.09 1172.00 53.27 o 1 8 0 12.80 17.89 5.31 o 2 8 0 94.68 69.57 13.05 o 3 8 0 115.14 108.43 24.66 o 4 8 0 13.78 14.65 3.00 o 5 8 0 12.74 8.72 9.38 o 6 8 0 2.66 10.20 5.22 o 7 8 0 20.57 13.16 8.49 o 8 8 0 223.61 210.02 49.13 o 9 8 0 995.85 935.77 32.90 o 10 8 0 7.32 7.19 8.88 o 11 8 0 314.31 300.36 24.32 o 12 8 0 148.55 117.96 44.09 o 1 9 0 530.41 597.14 21.09 o 2 9 0 306.48 341.11 24.94 o 3 9 0 386.13 362.53 20.90 o 4 9 0 679.13 665.43 27.07 o 5 9 0 166.72 156.13 32.13 o 6 9 0 100.89 91.28 15.52 o 7 9 0 285.51 317.26 24.59 o 8 9 0 734.82 719.19 42.39 o 9 9 0 601.57 656.49 26.43 o 10 9 0 69.38 78.58 17.14 o 0 10 0 0.46 9.65 12.51 o 1 10 0 123.82 136.27 29.09 o 2 10 0 23.51 21.34 9.13 o 3 10 0 146.24 146.69 39.50 o 4 10 0 250.50 262.00 16.77 o 5 10 0 146.56 104.68 27.75 o 6 10 0 1.63 4.71 6.70 o 7 10 0 295.05 329.81 32.70 o 8 10 0 46.94 38.37 10.39 o 9 10 0 1.50 8.72 9.16 o 1 11 0 73.71 54.86 11.78 o 2 11 0 309.37 314.72 15.73 o 3 11 0 27.96 34.43 9.86 o 4 11 0 47.18 15.18 10.65 o 5 11 0 56.00 48.04 12.78 o 6 11 0 159.60 138.52 49.31 o 0 12 0 9.51 38.34 28.46 o 1 12 0 7.96 9.00 10.53 o -15 0 1 7.05 12.98 10.45 o -13 0 1 903.20 975.42 65.01 o -11 0 1 4117.10 4388.89 120.27 o -9 0 1 2039.88 2003.02 45.04 o -7 0 1 19486.43 17367.62 92.57 o -5 0 1 13048.34 12902.19 119.94 o -3 0 1 5710.65 5413.73 51.02 o -1 0 1 1033.01 -0.41 0.63 o 5 0 1 438.74 680.76 32.26 o 7 0 1 792.62 1059.82 51.62 o 9 0 1 225.68 240.95 30.17 o 11 0 1 1520.11 1468.80 56.30 o 13 0 1 28.83 42.27 15.07 o 15 0 1 1028.43 1002.29 63.50 o -16 1 1 8.54 16.75 9.31 o -15 1 1 434.18 458.42 25.56 o -14 1 1 1407.45 1379.03 43.87 o -13 1 1 4.27 0.84 7.97 o -12 1 1 12.44 9.87 6.25 o -11 1 1 691.19 705.89 70.17 o -10 1 1 0.38 9.16 5.81 o -9 1 1 485.67 530.85 26.62 o -8 1 1 7801.67 7525.69 358.54 o -7 1 1 20.37 20.16 6.21 o -6 1 1 536.47 623.28 19.64 o -5 1 1 69.65 61.48 4.39 o -4 1 1 3991.58 3953.74 125.70 o -3 1 1 10548.73 9750.20 62.85 o -1 1 1 32.54 35.43 0.82 o 0 1 1 534.57 492.25 10.55 o 1 1 1 1622.55 1431.21 49.78 o 2 1 1 1262.94 1227.98 23.85 o 3 1 1 673.69 705.88 17.83 o 4 1 1 710.80 708.09 24.53 o 5 1 1 10.04 16.43 3.01 o 6 1 1 2284.42 2492.63 37.58 o 7 1 1 3646.34 3740.53 58.54 o 8 1 1 38.49 27.93 12.73 o 9 1 1 13.81 18.25 8.01 o 10 1 1 1015.94 1033.98 70.50 o 11 1 1 83.45 82.37 17.22 o 12 1 1 580.77 616.25 21.30 o 13 1 1 126.41 121.79 24.49 o 14 1 1 490.84 389.60 39.63 o 15 1 1 0.00 -2.43 10.01 o -15 2 1 83.94 87.16 17.53 o -14 2 1 161.57 155.12 28.17 o -13 2 1 68.86 39.42 11.43 o -12 2 1 340.22 382.70 19.68 o -11 2 1 710.13 775.32 52.28 o -10 2 1 829.80 884.25 31.57 o -9 2 1 57.28 36.99 15.67 o -8 2 1 3664.27 3958.98 129.56 o -7 2 1 90.13 90.77 20.12 o -6 2 1 4975.51 5149.85 73.50 o -5 2 1 4056.51 3813.21 104.03 o -4 2 1 1373.25 1382.65 31.78 o -3 2 1 58.55 82.11 5.95 o -2 2 1 249.37 272.59 9.42 o -1 2 1 1547.74 1520.22 151.08 o 0 2 1 49.66 44.60 1.83 o 3 2 1 1726.78 1748.10 64.87 o 4 2 1 15485.11 15367.39 141.14 o 5 2 1 2256.19 2382.31 80.33 o 6 2 1 14066.45 14027.16 408.26 o 7 2 1 259.30 312.55 8.42 o 8 2 1 353.60 366.86 28.96 o 9 2 1 112.86 134.94 29.65 o 10 2 1 44.53 32.62 12.25 o 11 2 1 672.18 627.45 50.46 o 12 2 1 446.05 442.82 42.50 o 13 2 1 313.52 324.11 22.63 o 14 2 1 12.28 12.29 13.43 o 15 2 1 73.28 63.19 14.15 o -15 3 1 195.90 175.92 17.21 o -14 3 1 132.85 111.67 36.62 o -13 3 1 109.99 94.63 30.39 o -12 3 1 112.17 150.69 34.79 o -11 3 1 189.91 197.52 14.60 o -10 3 1 20.53 11.15 8.50 o -9 3 1 1422.09 1485.96 45.60 o -8 3 1 219.96 236.00 41.25 o -7 3 1 761.45 836.48 18.09 o -6 3 1 601.77 750.65 22.23 o -5 3 1 364.53 356.59 26.43 o -4 3 1 9.23 30.08 7.35 o -3 3 1 1958.91 1677.36 35.50 o -2 3 1 12221.92 11541.21 634.82 o -1 3 1 10438.81 9470.37 227.18 o 0 3 1 15.48 22.98 2.17 o 1 3 1 0.17 4.30 3.20 o 2 3 1 2851.93 2724.61 69.54 o 3 3 1 456.75 486.33 17.00 o 4 3 1 133.64 219.05 14.82 o 5 3 1 1693.39 1687.92 40.42 o 6 3 1 287.41 306.79 11.75 o 7 3 1 151.80 165.65 9.45 o 8 3 1 888.18 974.06 25.23 o 9 3 1 0.16 8.46 12.51 o 10 3 1 230.65 230.28 17.29 o 11 3 1 2072.35 2357.47 75.68 o 12 3 1 225.72 233.50 23.08 o 13 3 1 5.44 2.80 15.68 o 14 3 1 76.68 40.37 24.81 o 15 3 1 0.01 5.25 8.39 o -15 4 1 90.69 70.64 17.88 o -14 4 1 158.97 154.51 23.95 o -13 4 1 170.23 124.83 25.93 o -12 4 1 53.34 45.85 11.55 o -11 4 1 693.52 670.83 33.38 o -10 4 1 0.01 4.56 6.22 o -9 4 1 626.50 684.40 25.63 o -8 4 1 6580.56 7040.67 210.25 o -7 4 1 5.61 6.23 2.18 o -6 4 1 1722.95 1850.95 44.36 o -5 4 1 0.56 5.55 5.46 o -4 4 1 435.92 467.75 13.42 o -3 4 1 2243.33 2594.64 45.07 o -2 4 1 1015.36 1198.28 13.29 o -1 4 1 4123.03 4009.85 64.77 o 0 4 1 36.63 36.67 2.71 o 1 4 1 1473.13 1453.61 57.45 o 2 4 1 2018.95 1958.33 42.95 o 3 4 1 1706.95 1642.36 52.16 o 4 4 1 3124.78 2791.19 170.38 o 5 4 1 1574.56 1615.24 40.37 o 6 4 1 180.82 143.69 6.12 o 7 4 1 254.72 290.61 11.06 o 8 4 1 518.09 426.72 25.90 o 9 4 1 52.95 53.50 11.47 o 10 4 1 9.20 10.10 6.02 o 11 4 1 290.87 289.64 35.93 o 12 4 1 16.99 22.92 9.32 o 13 4 1 661.81 518.93 57.73 o 14 4 1 1.20 2.51 7.94 o 15 4 1 76.68 34.36 15.37 o -14 5 1 3.64 8.53 5.78 o -13 5 1 147.97 141.54 38.02 o -12 5 1 108.69 83.31 16.67 o -11 5 1 53.87 54.96 12.43 o -10 5 1 827.99 718.74 22.55 o -9 5 1 22.81 18.85 7.39 o -8 5 1 370.45 362.02 15.86 o -7 5 1 204.32 191.14 9.73 o -6 5 1 594.96 618.40 22.64 o -5 5 1 163.93 156.18 5.92 o -4 5 1 1372.08 1382.74 10.63 o -3 5 1 205.56 190.48 6.79 o -2 5 1 1291.95 1147.90 38.44 o -1 5 1 6577.60 6609.75 156.92 o 0 5 1 0.85 8.52 3.08 o 1 5 1 17.15 59.76 16.32 o 2 5 1 11.93 11.48 5.04 o 3 5 1 0.48 3.85 3.28 o 4 5 1 8.47 14.35 6.39 o 5 5 1 37.78 56.93 10.42 o 6 5 1 375.65 417.14 16.10 o 7 5 1 198.65 205.85 9.35 o 8 5 1 601.66 586.28 42.13 o 9 5 1 2463.83 2546.91 113.83 o 10 5 1 444.44 405.24 34.06 o 11 5 1 1598.70 1632.51 78.91 o 12 5 1 81.80 92.89 16.64 o 13 5 1 50.44 60.67 15.52 o 14 5 1 40.97 24.81 11.18 o -14 6 1 89.14 61.36 15.78 o -13 6 1 63.70 70.23 17.44 o -12 6 1 2.31 3.82 7.32 o -11 6 1 50.79 67.00 11.01 o -10 6 1 0.04 -9.53 9.92 o -9 6 1 370.31 413.54 20.33 o -8 6 1 632.77 636.51 19.04 o -7 6 1 637.24 655.56 20.24 o -6 6 1 380.98 316.33 11.56 o -5 6 1 772.15 806.73 20.79 o -4 6 1 3960.93 4228.31 89.54 o -3 6 1 343.02 320.18 12.67 o -2 6 1 3.88 6.08 2.25 o -1 6 1 2411.05 2682.03 57.22 o 0 6 1 433.15 400.40 15.19 o 1 6 1 165.78 188.43 13.54 o 2 6 1 35.20 33.44 6.67 o 3 6 1 2287.48 2311.50 44.55 o 4 6 1 312.17 339.96 14.47 o 5 6 1 476.85 476.13 10.05 o 6 6 1 350.85 323.41 14.46 o 7 6 1 574.05 546.24 19.15 o 8 6 1 131.21 106.63 23.34 o 9 6 1 644.82 626.88 30.34 o 10 6 1 355.14 330.03 22.12 o 11 6 1 12.72 19.14 8.07 o 12 6 1 63.45 54.98 16.31 o 13 6 1 93.50 103.54 26.25 o -13 7 1 29.31 25.24 9.95 o -12 7 1 42.46 16.83 12.35 o -11 7 1 210.71 181.03 45.05 o -10 7 1 75.52 77.12 17.65 o -9 7 1 517.15 504.00 18.80 o -8 7 1 219.98 190.11 37.60 o -7 7 1 599.29 625.07 15.29 o -6 7 1 684.67 623.89 46.34 o -5 7 1 595.39 541.10 22.98 o -4 7 1 1539.14 1677.75 45.91 o -3 7 1 20.73 26.33 6.00 o -2 7 1 1459.61 1585.50 38.29 o -1 7 1 227.84 247.14 6.52 o 0 7 1 298.73 322.75 9.55 o 1 7 1 254.93 241.95 5.74 o 2 7 1 534.84 508.29 18.90 o 3 7 1 753.56 704.08 44.17 o 4 7 1 175.46 143.68 17.16 o 5 7 1 1.44 7.36 5.90 o 6 7 1 64.35 75.15 11.79 o 7 7 1 44.33 57.68 13.45 o 8 7 1 148.52 168.76 36.90 o 9 7 1 0.04 3.07 8.30 o 10 7 1 340.72 354.90 56.88 o 11 7 1 158.14 144.05 33.79 o 12 7 1 16.56 15.90 6.40 o -12 8 1 87.32 77.97 22.08 o -11 8 1 179.02 148.45 37.65 o -10 8 1 2.70 10.88 5.80 o -9 8 1 44.86 55.32 13.42 o -8 8 1 209.03 164.16 37.91 o -7 8 1 571.04 563.81 38.82 o -6 8 1 625.10 596.54 18.97 o -5 8 1 1039.05 1082.51 23.07 o -4 8 1 32.66 25.22 6.44 o -3 8 1 19.59 45.24 8.66 o -2 8 1 0.55 6.16 5.03 o -1 8 1 396.12 351.57 18.18 o 0 8 1 523.92 457.47 21.60 o 1 8 1 55.01 55.48 11.99 o 2 8 1 264.68 256.18 14.47 o 3 8 1 930.29 1059.76 83.24 o 4 8 1 103.34 124.51 26.22 o 5 8 1 183.63 186.11 16.89 o 6 8 1 205.96 208.06 16.18 o 7 8 1 53.87 34.52 8.47 o 8 8 1 97.29 126.50 25.18 o 9 8 1 86.75 89.44 19.67 o 10 8 1 43.86 43.40 15.07 o 11 8 1 270.01 323.36 17.61 o -10 9 1 419.76 434.70 23.25 o -9 9 1 37.03 40.88 13.42 o -8 9 1 38.47 33.69 14.88 o -7 9 1 2.87 13.35 5.77 o -6 9 1 324.42 356.43 38.43 o -5 9 1 642.41 613.85 36.96 o -4 9 1 0.45 12.27 6.35 o -3 9 1 73.07 77.17 15.40 o -2 9 1 1195.57 1204.48 27.90 o -1 9 1 651.54 627.10 21.01 o 0 9 1 547.15 463.58 28.70 o 1 9 1 260.74 268.94 17.47 o 2 9 1 1114.26 1187.26 30.47 o 3 9 1 6.14 6.37 7.11 o 4 9 1 32.97 39.05 10.08 o 5 9 1 32.58 23.71 7.81 o 6 9 1 1239.13 1239.51 40.03 o 7 9 1 47.04 26.81 11.22 o 8 9 1 38.95 47.61 9.77 o 9 9 1 148.69 160.33 41.07 o 10 9 1 736.07 792.86 36.32 o -9 10 1 53.87 63.66 19.58 o -8 10 1 64.13 56.14 14.16 o -7 10 1 41.50 32.57 11.48 o -6 10 1 88.70 108.16 21.06 o -5 10 1 758.01 734.14 37.15 o -4 10 1 0.60 11.85 7.53 o -3 10 1 354.04 393.44 15.17 o -2 10 1 0.05 1.43 6.82 o -1 10 1 194.85 211.57 17.07 o 0 10 1 210.03 185.70 41.10 o 1 10 1 529.73 520.80 27.60 o 2 10 1 5.74 7.29 6.70 o 3 10 1 142.97 139.27 29.19 o 4 10 1 445.98 437.66 20.94 o 5 10 1 401.18 408.51 16.57 o 6 10 1 57.50 48.32 12.51 o 7 10 1 237.92 218.05 50.71 o 8 10 1 258.59 297.80 37.38 o -6 11 1 75.62 72.88 26.85 o -5 11 1 0.04 0.28 11.75 o -4 11 1 9.15 16.29 9.51 o -3 11 1 713.83 688.66 48.85 o -2 11 1 0.50 -0.40 8.36 o -1 11 1 316.92 313.88 16.60 o 0 11 1 640.28 693.56 41.41 o 1 11 1 0.86 1.38 11.78 o 2 11 1 2047.93 2118.30 121.00 o 3 11 1 112.20 91.63 19.06 o 4 11 1 25.85 35.45 10.27 o 5 11 1 9.38 11.96 7.37 o 6 11 1 735.04 815.19 47.40 o -1 12 1 1176.18 1251.35 86.22 o 0 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